PubChemLite - 145631-03-4 (C33H38N2O6)

Structural Information

Molecular Formula

SMILES

C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O

InChI

InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1

InChIKey

PKJPLBXKJRGYRL-NKGNNZHESA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	559.28028	230.2
[M+Na]+	581.26222	225.5
[M-H]-	557.26572	239.6
[M+NH4]+	576.30682	233.4
[M+K]+	597.23616	223.9
[M+H-H2O]+	541.27026	221.2
[M+HCOO]-	603.27120	242.0
[M+CH3COO]-	617.28685	250.7
[M+Na-2H]-	579.24767	223.4
[M]+	558.27245	227.0
[M]-	558.27355	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.28028

230.2

[M+Na]+

581.26222

225.5

[M-H]-

557.26572

239.6

[M+NH4]+

576.30682

233.4

[M+K]+

597.23616

223.9

[M+H-H2O]+

541.27026

221.2

[M+HCOO]-

603.27120

242.0

[M+CH3COO]-

617.28685

250.7

[M+Na-2H]-

579.24767

223.4

[M]+

558.27245

227.0

[M]-

558.27355

227.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

145631-03-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe